MMsINC Database Search


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MMsINC code: MMs02635563

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C21H25NO3/c1-21(2,3)22-20(23)13-11-16-10-12-18(19(14-16)24-4)25-15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,22,23)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7277 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.88712	SlogP: 4.4685	Reactive groups: 0

Topological Properties
Globularity: 0.0328495	Sterimol/B1: 2.37464	Sterimol/B2: 4.18651	Sterimol/B3: 4.87459
Sterimol/B4: 6.28074	Sterimol/L: 20.6729

Surface and Volume Properties
Accessible surface: 668.508	Positive charged surface: 429.343	Negative charged surface: 239.165	Volume: 351.75
Hydrophobic surface: 564.56	Hydrophilic surface: 103.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.